2-methoxy-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one

C9H12O3 — CID 15479694

IUPAC2-methoxy-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCOC1(C)C(=O)CC2C=CC1O2
InChIInChI=1S/C9H12O3/c1-9(11-2)7(10)5-6-3-4-8(9)12-6/h3-4,6,8H,5H2,1-2H3
InChIKeyNBXOGLAMKPDDQX-UHFFFAOYSA-N
MW168.19 g/mol
LogP0.69
Rot. Bonds1

About 2-methoxy-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one

2-methoxy-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 15479694) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 2-methoxy-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name2-methoxy-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID15479694
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name2-methoxy-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCOC1(C)C(=O)CC2C=CC1O2
InChIInChI=1S/C9H12O3/c1-9(11-2)7(10)5-6-3-4-8(9)12-6/h3-4,6,8H,5H2,1-2H3
InChIKeyNBXOGLAMKPDDQX-UHFFFAOYSA-N
XLogP0.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

8-Oxabicyclo[3.2.1]oct-6-en-3-one, 2,4-dimethyl-
CID 557211
rel-(1R,2R,4S,5S)-2,4-Dimethyl-8-oxabicyclo(3.2.1)oct-6-en-3-one
CID 6915682
(1R,2S,4R,5S)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 2755133
(1R,2R,5R)-2-propan-2-yl-2-(2,2,2-trifluoroethoxy)-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11521806
(1S,2S,4S,5R)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11094814
(1R,2R,4R,5S)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 12405308
2,2-Dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 12413229
2-(Bromomethyl)-2-methoxy-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 85427723
(1S,5S)-2,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 102096337
(1S,4R,5S)-4-hydroxy-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 130765244
(1S,2S,5S)-2-hydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 130946808
(1S,2R,5S)-2-hydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 130992538

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of 2-methoxy-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 15479694) is 2-methoxy-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for 2-methoxy-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for 2-methoxy-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is COC1(C)C(=O)CC2C=CC1O2.
What is the InChIKey of 2-methoxy-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is NBXOGLAMKPDDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-9(11-2)7(10)5-6-3-4-8(9)12-6/h3-4,6,8H,5H2,1-2H3.
What are the key properties of 2-methoxy-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
2-methoxy-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 168.19 g/mol, XLogP of 0.69, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 15479694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).